1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone

C15H17BrClNO — CID 80677755

IUPAC1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C15H17BrClNO/c16-11-8-13-4-5-14(9-11)18(13)15(19)7-10-2-1-3-12(17)6-10/h1-3,6,11,13-14H,4-5,7-9H2
InChIKeyWDFKANPCHFRZDM-UHFFFAOYSA-N
MW342.66 g/mol
LogP3.80
Rot. Bonds2

About 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone

1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone (PubChem CID 80677755) has the molecular formula C15H17BrClNO and a molecular weight of 342.66 g/mol. Its IUPAC name is 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone
PubChem CID80677755
Molecular FormulaC15H17BrClNO
Molecular Weight342.66 g/mol
Exact Mass341.02
IUPAC Name1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1C2CCC1CC(Br)C2
InChIInChI=1S/C15H17BrClNO/c16-11-8-13-4-5-14(9-11)18(13)15(19)7-10-2-1-3-12(17)6-10/h1-3,6,11,13-14H,4-5,7-9H2
InChIKeyWDFKANPCHFRZDM-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.66
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromocyclohexyl)-2-(3-chlorophenyl)acetamide
CID 113274232
1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
4-[2-(3-chlorophenyl)acetyl]-1-cyclopropylpiperazin-2-one
CID 110720798
4-[2-(3-chlorophenyl)acetyl]piperazine-1-sulfonamide
CID 62505497
2-(3-chlorophenyl)-1-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)ethanone
CID 62505306
N-[(3-bromocyclopentyl)methyl]-2-(3-chlorophenyl)acetamide
CID 106128298
N-[(3-bromocyclobutyl)methyl]-2-(3-chlorophenyl)-N-methylacetamide
CID 80672572
1-[2-(2-bromopropyl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 112748459
2-(3-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030258
(4R)-3-[2-(3-chlorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 55083785
2-(3-chlorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112537658

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone (CID 80677755) is 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone is O=C(Cc1cccc(Cl)c1)N1C2CCC1CC(Br)C2.
What is the InChIKey of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone?
The InChIKey is WDFKANPCHFRZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO/c16-11-8-13-4-5-14(9-11)18(13)15(19)7-10-2-1-3-12(17)6-10/h1-3,6,11,13-14H,4-5,7-9H2.
What are the key properties of 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone?
1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone has a molecular weight of 342.66 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 80677755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).